ergo
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Streaming grid generator. More...
Go to the source code of this file.
Functions | |
ErgoGridStream * | grid_stream_new (const struct Dft::GridParams &ggs, const GridGenMolInfo &molInfo) |
Creates the grid object. More... | |
void | grid_stream_set_sparse_pattern (ErgoGridStream *stream, Dft::SparsePattern *pattern) |
unsigned | grid_stream_generate (ErgoGridStream *stream, const char *fname, int noOfThreads) |
Generate grid for given molecule. More... | |
void | grid_stream_free (ErgoGridStream *stream) |
Streaming grid generator.
void grid_stream_free | ( | ErgoGridStream * | stream | ) |
Referenced by grid_open_stream(), grid_test_scaling(), and main().
unsigned grid_stream_generate | ( | ErgoGridStream * | stream, |
const char * | fname, | ||
int | noOfThreads | ||
) |
Generate grid for given molecule.
stream | The grid object. |
fname | The file name the grid is to be saved to. |
noOfThreads | the number of threads that are supposed to be created and used for the grid generation. |
References Dft::GridParams::angmax, Dft::GridParams::angmin, do_output(), Dft::GridParams::GC2, ErgoGridStream::gsSettings, Dft::GridParams::LMG, LOG_AREA_DFT, LOG_CAT_INFO, Util::TimeMeter::print(), Dft::GridParams::radialGridScheme, Dft::GridParams::radint, and Dft::GridParams::TURBO.
Referenced by grid_open_stream(), grid_test_scaling(), and main().
ErgoGridStream* grid_stream_new | ( | const struct Dft::GridParams & | gss, |
const GridGenMolInfo & | molInfo | ||
) |
Creates the grid object.
The Settings object must have longer lifetime than the grid itself - its content is not copied.
References Dft::GridParams::GC2, Dft::GridParams::LMG, Dft::GridParams::radialGridScheme, and Dft::GridParams::TURBO.
Referenced by grid_open_stream(), grid_test_scaling(), and main().
void grid_stream_set_sparse_pattern | ( | ErgoGridStream * | stream, |
Dft::SparsePattern * | pattern | ||
) |
Referenced by grid_open_stream(), and grid_test_scaling().